#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/78/2217889.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2217889_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Jebas, Samuel Robinson' 'Sinthiya, A.' _publ_section_title ; 4-Aminopyridinium 4-aminobenzenesulfonate 4-ammoniobenzenesulfonate monohydrate ; _journal_coeditor_code CI2568 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o697 _journal_page_last o698 _journal_volume 64 _journal_year 2008 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.415 _cell_angle_gamma 90.000 _cell_length_a 24.9902 _cell_length_b 5.7475 _cell_length_c 15.1930 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.6014 _[local]_cod_data_source_file ci2568Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3ap_0m C2 (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 316.50 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 4 0 0 11196.64 10580.41 118.53 o 6 0 0 100170.94 63456.89 997.29 o 8 0 0 150.31 133.28 7.83 o 10 0 0 1791.36 2227.71 37.91 o 12 0 0 2712.91 2573.85 44.38 o 14 0 0 527.00 494.04 16.04 o 16 0 0 53.94 67.04 6.59 o 18 0 0 4967.55 5323.81 81.94 o 20 0 0 1402.33 1466.84 41.50 o 22 0 0 11.17 12.73 12.65 o 24 0 0 457.04 484.06 43.07 o 26 0 0 847.66 918.05 77.19 o 28 0 0 11.91 34.57 25.42 o 30 0 0 50.98 20.29 34.38 o 32 0 0 173.98 131.93 59.30 o 34 0 0 3.37 23.28 39.14 o 36 0 0 77.38 53.58 51.47 o 1 1 0 4448.63 4208.67 57.61 o 3 1 0 12847.93 11563.78 101.49 o 5 1 0 5627.81 5175.90 52.92 o 7 1 0 6350.06 6068.87 59.19 o 9 1 0 1390.75 1465.76 22.02 o 11 1 0 4443.84 4517.31 55.80 o 13 1 0 1094.68 1122.11 18.62 o 15 1 0 1886.06 1928.54 24.80 o 17 1 0 7.91 7.33 3.96 o 19 1 0 7027.58 6850.12 84.05 o 21 1 0 28.58 9.61 7.86 o 23 1 0 1480.47 1399.08 44.24 o 25 1 0 407.59 397.18 33.18 o 27 1 0 737.43 666.32 50.68 o 29 1 0 26.23 31.32 31.11 o 31 1 0 115.58 79.24 53.41 o 33 1 0 93.52 137.01 44.55 o 35 1 0 170.97 172.64 51.59 o 37 1 0 27.22 28.70 37.74 o 0 2 0 3936.60 4261.82 70.33 o 2 2 0 341.17 369.87 12.51 o 4 2 0 4322.26 4422.04 53.95 o 6 2 0 196.35 195.73 8.38 o 8 2 0 3198.72 3442.91 38.63 o 10 2 0 2482.57 2943.83 27.73 o 12 2 0 1824.58 1872.27 21.62 o 14 2 0 161.62 155.95 7.00 o 16 2 0 1118.68 1065.61 19.46 o 18 2 0 297.81 288.76 18.97 o 20 2 0 1613.13 1595.20 44.58 o 22 2 0 1071.40 1150.92 40.39 o 24 2 0 3.09 1.23 9.65 o 26 2 0 737.35 798.26 44.82 o 28 2 0 47.33 53.82 19.26 o 30 2 0 502.95 539.67 55.93 o 32 2 0 87.24 47.21 25.35 o 34 2 0 817.86 719.30 111.14 o 36 2 0 60.31 16.68 33.71 o 1 3 0 995.69 1088.24 21.84 o 3 3 0 4536.16 4621.00 53.29 o 5 3 0 111.54 138.71 5.80 o 7 3 0 6964.04 7035.57 63.83 o 9 3 0 596.10 707.94 15.33 o 11 3 0 4993.92 4994.75 55.56 o 13 3 0 1402.44 1528.76 25.24 o 15 3 0 886.58 898.05 24.47 o 17 3 0 1800.44 1818.72 46.37 o 19 3 0 248.44 231.13 18.57 o 21 3 0 42.72 43.06 11.80 o 23 3 0 790.67 824.26 39.03 o 25 3 0 111.88 75.34 16.63 o 27 3 0 642.46 632.52 46.95 o 29 3 0 62.36 26.78 16.56 o 31 3 0 179.62 211.18 33.70 o 33 3 0 237.02 206.67 45.53 o 35 3 0 248.67 251.43 57.07 o 0 4 0 6664.41 6554.93 110.77 o 2 4 0 165.24 216.61 9.11 o 4 4 0 1807.18 1828.92 22.87 o 6 4 0 697.67 854.80 16.10 o 8 4 0 1618.40 1419.31 26.51 o 10 4 0 4432.66 4521.91 69.15 o 12 4 0 798.17 779.51 21.68 o 14 4 0 1625.53 1661.15 31.90 o 16 4 0 4267.80 4295.99 73.88 o 18 4 0 408.53 448.38 29.16 o 20 4 0 105.02 103.49 14.87 o 22 4 0 267.20 262.81 22.78 o 24 4 0 150.57 115.00 28.56 o 26 4 0 36.34 26.62 14.86 o 28 4 0 38.78 37.35 18.49 o 30 4 0 143.72 130.56 24.85 o 32 4 0 3.08 1.29 19.16 o 34 4 0 182.80 191.46 38.16 o 1 5 0 911.78 904.30 34.30 o 3 5 0 689.89 697.66 24.57 o 5 5 0 594.72 560.29 24.56 o 7 5 0 130.85 105.22 14.22 o 9 5 0 517.40 522.50 25.21 o 11 5 0 39.88 38.91 10.51 o 13 5 0 772.22 763.77 52.26 o 15 5 0 70.79 80.12 11.90 o 17 5 0 269.02 226.57 22.10 o 19 5 0 991.23 1104.80 44.83 o 21 5 0 56.95 35.80 12.36 o 23 5 0 634.16 651.17 40.24 o 25 5 0 262.74 197.61 31.03 o 27 5 0 579.28 641.01 47.56 o 29 5 0 25.57 21.20 18.55 o 31 5 0 247.60 210.55 40.77 o 0 6 0 2153.53 2037.43 67.26 o 2 6 0 292.49 294.28 21.49 o 4 6 0 230.45 289.96 21.74 o 6 6 0 718.80 677.23 37.82 o 8 6 0 264.45 210.43 19.03 o 10 6 0 180.15 162.98 17.67 o 12 6 0 296.26 310.38 24.44 o 14 6 0 76.77 62.85 17.10 o 16 6 0 584.94 580.04 30.51 o 18 6 0 675.53 730.59 40.08 o 20 6 0 516.34 502.57 35.94 o 22 6 0 143.91 91.09 19.35 o 24 6 0 574.67 642.35 47.34 o 26 6 0 195.84 153.68 30.43 o 28 6 0 214.99 237.99 39.13 o 1 7 0 188.29 268.81 40.10 o 3 7 0 187.81 170.02 19.75 o 5 7 0 206.99 162.02 21.02 o 7 7 0 749.24 811.99 36.47 o 9 7 0 113.87 108.94 17.17 o 11 7 0 369.43 380.20 28.63 o 13 7 0 383.51 400.17 29.76 o 15 7 0 184.14 144.13 25.41 o 17 7 0 7.72 22.77 11.26 o 19 7 0 355.69 366.22 32.74 o 21 7 0 149.97 112.75 37.56 o 23 7 0 295.33 351.52 34.89 o 25 7 0 247.43 340.29 57.18 o 0 8 0 827.04 928.67 64.85 o 2 8 0 35.21 35.85 14.30 o 4 8 0 14.22 9.92 10.60 o 6 8 0 139.87 152.31 20.67 o 8 8 0 212.35 189.61 22.62 o 10 8 0 196.10 206.24 24.17 o 12 8 0 63.17 35.78 14.72 o 14 8 0 294.43 236.74 27.03 o 16 8 0 326.31 343.59 37.28 o 18 8 0 108.54 73.97 34.48 o 20 8 0 247.38 253.79 30.39 o 1 9 0 23.19 19.50 16.04 o 3 9 0 36.97 33.07 15.91 o 5 9 0 46.91 32.14 16.18 o 7 9 0 94.84 69.70 18.89 o 9 9 0 547.67 622.53 40.45 o 11 9 0 47.01 37.52 19.86 o -38 0 1 476.26 598.27 125.26 o -36 0 1 33.33 6.33 40.03 o -34 0 1 64.73 82.37 50.92 o -32 0 1 130.84 176.19 66.44 o -30 0 1 1.62 63.45 43.03 o -28 0 1 1.10 28.73 34.38 o -26 0 1 126.13 140.99 34.46 o -24 0 1 1011.00 1089.74 87.53 o -22 0 1 1819.93 1732.95 55.71 o -20 0 1 3022.16 2882.22 55.31 o -18 0 1 892.02 868.15 35.03 o -16 0 1 3808.67 3969.36 52.57 o -14 0 1 262.27 277.02 13.17 o -12 0 1 1271.22 1407.21 28.89 o -10 0 1 201.92 131.86 8.39 o -8 0 1 310.73 326.59 10.70 o -6 0 1 1812.21 1790.54 26.97 o -4 0 1 1558.70 1390.16 22.16 o -2 0 1 124.86 88.11 13.82 o 0 0 1 24.58 27.15 3.33 o 2 0 1 1628.24 1659.31 23.71 o 4 0 1 54.34 29.14 4.92 o 6 0 1 1.27 3.76 2.90 o 8 0 1 1030.87 914.26 20.74 o 10 0 1 3027.72 3212.97 64.62 o 12 0 1 361.68 341.15 13.30 o 14 0 1 29.66 18.62 4.55 o 16 0 1 2031.17 2077.02 34.99 o 18 0 1 4297.13 4338.11 79.61 o 20 0 1 1092.53 1215.56 69.23 o 22 0 1 1266.28 1186.74 57.71 o 24 0 1 97.51 103.16 29.34 o 26 0 1 821.75 948.26 80.25 o 28 0 1 18.66 30.86 26.09 o 30 0 1 146.16 157.86 51.98 o 32 0 1 162.50 97.08 58.82 o 34 0 1 50.61 -1.70 47.04 o 36 0 1 202.28 258.15 88.71 o -37 1 1 93.10 127.04 46.51 o -35 1 1 176.01 170.68 49.63 o -33 1 1 200.80 145.92 52.90 o -31 1 1 49.44 52.09 30.87 o -29 1 1 1.79 2.68 15.80 o -27 1 1 125.45 47.96 19.06 o -25 1 1 160.89 109.25 16.81 o -23 1 1 47.31 59.91 13.13 o -21 1 1 1421.25 1440.66 34.77 o -19 1 1 89.32 108.03 9.68 o -17 1 1 1680.80 1739.05 25.40 o -15 1 1 5597.94 5903.64 55.17 o -13 1 1 1356.04 1484.74 22.48 o -11 1 1 551.34 595.98 16.43 o -9 1 1 538.99 526.04 11.40 o -7 1 1 6741.95 6876.58 70.97 o -5 1 1 1645.36 1870.30 23.64 o -3 1 1 18667.01 16296.95 176.58 o -1 1 1 4791.32 4727.61 69.66 o 1 1 1 14904.46 12611.53 320.77 o 3 1 1 52942.46 35543.90 768.47 o 5 1 1 39334.25 31485.00 344.36 o 7 1 1 5271.63 4950.57 51.40 o 9 1 1 5518.26 5617.81 52.23 o 11 1 1 13217.49 13376.82 104.36 o 13 1 1 2054.14 1994.87 20.60 o 15 1 1 610.26 667.84 15.52 o 17 1 1 1047.75 1072.58 21.15 o 19 1 1 67.71 48.12 9.99 o 21 1 1 481.21 459.32 27.95 o 23 1 1 258.59 245.25 23.40 o 25 1 1 489.40 470.57 35.44 o 27 1 1 238.45 194.20 25.47 o 29 1 1 494.24 535.55 55.73 o 31 1 1 139.77 42.04 58.27 o 33 1 1 97.11 92.02 38.46 o 35 1 1 216.11 145.37 51.82 o -36 2 1 130.42 96.42 48.88 o -34 2 1 6.25 37.81 29.98 o -32 2 1 320.47 318.31 45.56 o -30 2 1 38.05 19.49 18.27 o -28 2 1 80.93 51.62 18.33 o -26 2 1 34.86 39.26 14.21 o -24 2 1 289.25 275.22 23.74 o -22 2 1 347.52 285.50 25.53 o -20 2 1 747.94 684.83 30.55 o -18 2 1 562.26 547.56 23.72 o -16 2 1 815.05 782.59 15.96 o -14 2 1 1782.62 1868.47 22.20 o -12 2 1 612.04 740.70 12.82 o -10 2 1 4956.37 5094.69 49.82 o -8 2 1 1556.95 1622.28 23.30 o -6 2 1 19628.00 18846.33 221.66 o -4 2 1 5365.41 4857.04 55.27 o -2 2 1 977.51 956.23 19.27 o 0 2 1 3589.74 3230.70 61.26 o 2 2 1 6626.63 6209.66 79.46 o 4 2 1 7436.49 7876.58 83.74 o 6 2 1 787.07 730.74 17.45 o 8 2 1 453.99 508.33 8.88 o 10 2 1 2535.21 2496.96 24.84 o 12 2 1 719.53 842.20 14.45 o 14 2 1 6771.99 6766.89 57.73 o 16 2 1 2029.50 2066.21 32.94 o 18 2 1 2130.67 2152.82 46.84 o 20 2 1 2266.49 2350.59 51.61 o 22 2 1 799.57 784.07 36.23 o 24 2 1 12.06 15.30 11.40 o 26 2 1 158.27 139.32 30.92 o 28 2 1 49.37 36.88 24.32 o 30 2 1 335.98 448.07 70.69 o 32 2 1 231.38 263.94 57.88 o 34 2 1 27.46 21.86 41.63 o -35 3 1 391.63 477.78 61.63 o -33 3 1 353.03 377.95 45.12 o -31 3 1 487.53 598.09 53.39 o -29 3 1 248.61 231.36 28.67 o -27 3 1 638.67 667.01 49.19 o -25 3 1 62.03 81.94 18.04 o -23 3 1 472.15 473.38 30.50 o -21 3 1 600.25 652.38 32.65 o -19 3 1 724.27 820.23 30.92 o -17 3 1 2160.45 2169.30 37.06 o -15 3 1 748.67 809.60 20.59 o -13 3 1 4232.95 4157.16 46.02 o -11 3 1 37.27 24.42 4.75 o -9 3 1 2798.93 2804.48 31.80 o -7 3 1 896.54 813.93 14.02 o -5 3 1 7026.51 7756.01 73.70 o -3 3 1 779.73 729.02 14.93 o -1 3 1 551.66 710.12 16.40 o 1 3 1 2072.66 2205.19 34.85 o 3 3 1 763.19 744.90 14.18 o 5 3 1 1008.74 1082.83 16.47 o 7 3 1 466.41 472.46 11.43 o 9 3 1 922.97 981.87 15.36 o 11 3 1 943.16 1053.75 19.20 o 13 3 1 6013.44 5889.59 65.86 o 15 3 1 1179.43 1314.07 30.80 o 17 3 1 157.25 169.63 14.74 o 19 3 1 2763.08 2647.18 56.25 o 21 3 1 1964.48 2078.57 56.03 o 23 3 1 86.60 57.14 13.97 o 25 3 1 385.64 388.46 32.77 o 27 3 1 124.35 86.70 18.29 o 29 3 1 316.71 369.41 50.88 o 31 3 1 132.55 170.05 38.22 o 33 3 1 357.02 523.93 76.51 o -34 4 1 451.58 571.38 58.04 o -32 4 1 147.67 149.61 39.83 o -30 4 1 426.66 389.82 41.88 o -28 4 1 197.21 238.87 37.46 o -26 4 1 131.57 123.06 24.56 o -24 4 1 844.83 920.80 47.70 o -22 4 1 58.29 38.37 13.65 o -20 4 1 1848.11 1875.85 45.64 o -18 4 1 461.36 419.56 27.09 o -16 4 1 919.80 962.92 40.02 o -14 4 1 2120.28 1991.10 37.57 o -12 4 1 232.25 257.45 13.02 o -10 4 1 575.78 511.06 18.31 o -8 4 1 3244.78 3274.69 40.25 o -6 4 1 9400.88 9552.47 85.47 o -4 4 1 4619.05 4638.38 43.00 o -2 4 1 1412.69 1502.55 24.63 o 0 4 1 3517.26 3747.00 42.88 o 2 4 1 5089.26 5172.83 52.51 o 4 4 1 624.13 606.63 15.31 o 6 4 1 235.14 230.08 9.95 o 8 4 1 385.25 410.42 15.46 o 10 4 1 3644.44 3670.54 57.36 o 12 4 1 2793.90 2877.89 46.05 o 14 4 1 1028.18 991.50 27.53 o 16 4 1 875.59 884.83 35.74 o 18 4 1 341.13 365.61 36.20 o 20 4 1 617.12 600.36 34.61 o 22 4 1 242.15 259.94 23.20 o 24 4 1 13.44 11.11 12.37 o 26 4 1 625.85 680.18 52.58 o 28 4 1 23.25 27.87 18.50 o 30 4 1 13.18 10.57 17.52 o 32 4 1 216.11 258.43 52.34 o -31 5 1 14.42 5.56 17.80 o -29 5 1 131.30 99.53 24.67 o -27 5 1 28.76 16.58 15.23 o -25 5 1 111.79 89.78 23.58 o -23 5 1 394.24 450.90 33.50 o -21 5 1 120.07 101.32 17.43 o -19 5 1 30.59 23.60 12.18 o -17 5 1 63.73 81.68 14.79 o -15 5 1 785.47 746.38 28.42 o -13 5 1 90.57 60.89 11.01 o -11 5 1 2246.28 2250.77 51.11 o -9 5 1 1469.96 1493.90 38.50 o -7 5 1 923.09 955.93 33.85 o -5 5 1 5267.71 5213.70 79.79 o -3 5 1 255.31 272.55 13.32 o -1 5 1 2670.06 2696.39 55.14 o 1 5 1 44.42 50.26 9.20 o 3 5 1 1316.82 1299.28 36.51 o 5 5 1 284.75 287.63 19.86 o 7 5 1 2230.01 2262.22 47.43 o 9 5 1 395.42 389.22 25.65 o 11 5 1 79.85 47.97 11.99 o 13 5 1 1393.97 1439.04 50.20 o 15 5 1 34.12 37.19 9.91 o 17 5 1 22.04 28.06 11.18 o 19 5 1 67.08 35.83 13.99 o 21 5 1 181.77 193.49 21.76 o 23 5 1 82.07 69.97 17.26 o 25 5 1 87.81 78.29 20.47 o 27 5 1 18.82 6.82 16.15 o 29 5 1 10.04 -1.41 17.66 o 31 5 1 10.33 11.54 20.13 o -28 6 1 193.26 130.13 29.84 o -26 6 1 151.38 126.73 28.44 o -24 6 1 766.64 838.52 52.00 o -22 6 1 248.88 319.55 30.30 o -20 6 1 624.75 685.77 40.00 o -18 6 1 299.90 324.57 27.45 o -16 6 1 600.92 651.91 32.07 o -14 6 1 181.41 177.00 21.18 o -12 6 1 540.19 603.47 30.68 o -10 6 1 31.48 9.16 8.67 o -8 6 1 162.06 171.67 21.98 o -6 6 1 583.36 546.76 27.21 o -4 6 1 142.69 114.77 14.42 o -2 6 1 28.48 5.97 7.54 o 0 6 1 159.04 177.41 16.19 o 2 6 1 108.35 103.55 17.33 o 4 6 1 750.23 719.16 31.47 o 6 6 1 124.96 149.96 16.27 o 8 6 1 30.64 13.47 8.90 o 10 6 1 268.94 241.14 27.85 o 12 6 1 363.69 380.22 27.87 o 14 6 1 355.42 393.88 36.98 o 16 6 1 853.17 911.95 53.25 o 18 6 1 1363.45 1475.72 72.33 o 20 6 1 46.84 39.81 16.46 o 22 6 1 782.91 825.61 44.56 o 24 6 1 33.34 31.77 16.58 o 26 6 1 308.64 308.39 41.07 o 28 6 1 126.84 54.35 25.29 o -25 7 1 192.86 226.25 36.06 o -23 7 1 1156.38 1252.81 58.99 o -21 7 1 443.56 422.54 35.16 o -19 7 1 365.26 363.71 32.08 o -17 7 1 1148.21 1176.14 42.78 o -15 7 1 441.76 491.39 33.55 o -13 7 1 866.47 993.13 47.61 o -11 7 1 85.86 69.91 13.77 o -9 7 1 518.13 511.85 47.04 o -7 7 1 250.36 257.37 38.43 o -5 7 1 125.17 95.04 28.31 o -3 7 1 883.01 871.92 38.06 o -1 7 1 482.53 521.83 33.07 o 1 7 1 156.32 186.25 20.12 o 3 7 1 1686.05 1847.61 54.71 o 5 7 1 191.07 169.48 20.09 o 7 7 1 200.28 275.37 24.09 o 9 7 1 100.56 97.43 16.51 o 11 7 1 120.55 135.31 18.81 o 13 7 1 54.20 66.41 19.60 o 15 7 1 307.06 282.50 27.43 o 17 7 1 127.13 100.61 19.49 o 19 7 1 728.70 845.30 49.01 o 21 7 1 35.72 21.05 16.56 o 23 7 1 579.43 597.95 44.00 o -20 8 1 7.26 0.35 16.41 o -18 8 1 529.73 642.11 56.50 o -16 8 1 851.94 1009.45 45.61 o -14 8 1 75.48 104.74 23.83 o -12 8 1 656.75 759.63 43.06 o -10 8 1 260.06 271.86 25.66 o -8 8 1 569.06 553.10 40.42 o -6 8 1 45.65 38.06 13.82 o -4 8 1 2293.81 2384.92 72.89 o -2 8 1 338.45 343.68 46.66 o 0 8 1 597.62 728.65 42.98 o 2 8 1 834.74 957.32 50.80 o 4 8 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